Molecule card · MolClass #59215

RF 03548

RF 03548: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: RF 03548Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 59215
InChIKey: CFKIYXJSWYTYJW-XFFZJAGNSA-N
Canonical SMILES: CSC3=NC(=Cc1ccc([N+](=O)[O-])s1)C(=O)N3(Cc2ccco2)
Standard InChI: InChI=1S/C14H11N3O4S2/c1-22-14-15-11(7-10-4-5-12(23-10)17(19)20)13(18)16(14)8-9-3-2-6-21-9/h2-7H,8H2,1H3/b11-7-
Stored Murcko scaffold: N1=CN([CH]C1=Cc2sccc2)Cc3occc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

CSC1=NC(=Cc2ccc([N+](=O)[O-])s2)C(=O)N1Cc1ccco1#151825

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.544; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RF 03548